2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C11H6ClF3N2O — CID 135813633

IUPAC2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C11H6ClF3N2O/c12-7-3-1-6(2-4-7)10-16-8(11(13,14)15)5-9(18)17-10/h1-5H,(H,16,17,18)
InChIKeyVWOGMDQLXLABDB-UHFFFAOYSA-N
MW274.63 g/mol
LogP3.11
Rot. Bonds1

About 2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135813633) has the molecular formula C11H6ClF3N2O and a molecular weight of 274.63 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135813633
Molecular FormulaC11H6ClF3N2O
Molecular Weight274.63 g/mol
Exact Mass274.01
IUPAC Name2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C11H6ClF3N2O/c12-7-3-1-6(2-4-7)10-16-8(11(13,14)15)5-9(18)17-10/h1-5H,(H,16,17,18)
InChIKeyVWOGMDQLXLABDB-UHFFFAOYSA-N
XLogP3.11
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.63
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135813633) is 2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(-c2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is VWOGMDQLXLABDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O/c12-7-3-1-6(2-4-7)10-16-8(11(13,14)15)5-9(18)17-10/h1-5H,(H,16,17,18).
What are the key properties of 2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 274.63 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135813633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).